U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSnS3 by Materials Project
Abstract
CaSnS3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are three shorter (2.86 Å) and three longer (2.92 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.85 Å) and three longer (3.03 Å) Ca–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 pentagonal pyramids. There are three shorter (2.56 Å) and three longer (2.65 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 pentagonal pyramids. There are three shorter (2.58 Å) and three longer (2.69 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted edge-sharing SCa2Sn2 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and twomore »
- Publication Date:
- Other Number(s):
- mp-866565
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-S-Sn; CaSnS3; crystal structure
- OSTI Identifier:
- 1311597
- DOI:
- https://doi.org/10.17188/1311597
Citation Formats
Materials Data on CaSnS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1311597.
Materials Data on CaSnS3 by Materials Project. United States. doi:https://doi.org/10.17188/1311597
2020.
"Materials Data on CaSnS3 by Materials Project". United States. doi:https://doi.org/10.17188/1311597. https://www.osti.gov/servlets/purl/1311597. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1311597,
title = {Materials Data on CaSnS3 by Materials Project},
abstractNote = {CaSnS3 is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are three shorter (2.86 Å) and three longer (2.92 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.85 Å) and three longer (3.03 Å) Ca–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 pentagonal pyramids. There are three shorter (2.56 Å) and three longer (2.65 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted corner-sharing SnS6 pentagonal pyramids. There are three shorter (2.58 Å) and three longer (2.69 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted edge-sharing SCa2Sn2 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn4+ atoms.},
doi = {10.17188/1311597},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}